Undergraduate Thesis Or Project
 

Computational study of the structure of indium alloys at low temperatures using ab initio methods

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  • Crystals are solid materials with periodic and symmetric molecular patterns. The structure of a crystalline solid determines its properties, making it essential to study its structures. From the principle of minimum energy, a crystal will choose a structure with the lowest free energy F = U – TS. At low temperatures, we can usually ignore the temperature dependent term TS and consider the internal energy as a first approximation to the free energy. For the theoretical and computational study of crystals, ab initio methods are extremely important as they do not require experimental results as inputs. Density Functional Theory (DFT) is one of the commonly used ab initio methods. DFT uses electron density to solve the difficulties of ab initio quantum mechanical calculations and reduce the required computing power. In this research, we study the equilibrium structures of three different Indium alloys at low temperatures. Indium alloys are often used for lead-free soldering, semiconductors, and medical tools. For each alloy, two different structures are studied using a Python code integrated with Quantum ESPRESSO (QE). By calculating the lowest energy for competing structures, this study can identify the equilibrium structures of these three alloys at room temperature and below.
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  • Presentation: Computational Study of the Structure of Indium Alloys at Low Temperatures Using ab initio Methods
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